This review describes mechanisms of catalytic reactions leading to mono-and dialkyl
benzenes over zeolites, which represent an important part of petrochemical products. The …

Positional exchange of atoms within the given frameworks of gaseous ions and positional
exchange of the framework atoms themselves—generally addressed as atom scrambling …

The current work utilizes the ab initio density functional theory (DFT) to develop a molecular
level of the mechanistic understanding on the phenol alkylation in the presence of a cation …

In the gas phase, the unimolecular reactions of metastable protonated alkyl arenes lead to
alkyl cation formation with arene loss, protonated arene formation with alkene loss, and …

A detailed study of the intrinsic consistency of the semiempirical method of P. Claverie
namely, the effects of the basis set and intramolecular correlation on the multipole …

To investigate the possible existence of a complex between the benzenium ion and ethene,
computations employing B3LYP and MP2 were carried out. The two methodologies gave …

Structures and energies of protonated ethylbenzene and 2, 6-dimethylethylbenzene have
been studied by quantum chemical calculations. The main goal is to study the mechanism …

The equilibrium geometries and corresponding binding energies of the different electronic
states (ground, excited and ionic) of/?-difluorobenzene—(H20)„= i-3 clusters havebeen …

A new experimental apparatus is described which permits the determination of binding
energetics for metal− ligand complexes. This technique mates laser ablation for the …

The joint application of mass spectrometric and radiolytic techniques has allowed
demonstration of an alternative route to electrophilic aromatic substitution operative in …